N'-(2-ethylhexyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxypiperidine-1-carboximidamide

C20H38N6O — CID 111515619

IUPACN'-(2-ethylhexyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxypiperidine-1-carboximidamide
SMILESCCCCC(CC)C/N=C(\NCCn1cnnc1CC)N1CCC(O)CC1
InChIInChI=1S/C20H38N6O/c1-4-7-8-17(5-2)15-22-20(25-12-9-18(27)10-13-25)21-11-14-26-16-23-24-19(26)6-3/h16-18,27H,4-15H2,1-3H3,(H,21,22)
InChIKeyVHRWLQCHJKZZIG-UHFFFAOYSA-N
MW378.57 g/mol
LogP2.46
Rot. Bonds10

About N'-(2-ethylhexyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxypiperidine-1-carboximidamide

N'-(2-ethylhexyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxypiperidine-1-carboximidamide (PubChem CID 111515619) has the molecular formula C20H38N6O and a molecular weight of 378.57 g/mol. Its IUPAC name is N'-(2-ethylhexyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxypiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-(2-ethylhexyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxypiperidine-1-carboximidamide
PubChem CID111515619
Molecular FormulaC20H38N6O
Molecular Weight378.57 g/mol
Exact Mass378.31
IUPAC NameN'-(2-ethylhexyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxypiperidine-1-carboximidamide
SMILESCCCCC(CC)C/N=C(\NCCn1cnnc1CC)N1CCC(O)CC1
InChIInChI=1S/C20H38N6O/c1-4-7-8-17(5-2)15-22-20(25-12-9-18(27)10-13-25)21-11-14-26-16-23-24-19(26)6-3/h16-18,27H,4-15H2,1-3H3,(H,21,22)
InChIKeyVHRWLQCHJKZZIG-UHFFFAOYSA-N
XLogP2.46
TPSA78.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.57
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxy-N'-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111515592
2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111510314
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111512515
2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111698419
1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111510395
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111465836
1-ethyl-2-(2-ethylbutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111990070
2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111517412
1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111515262
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111492367
N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111510529
4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide
CID 111493518

Frequently Asked Questions

What is the IUPAC name of N'-(2-ethylhexyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxypiperidine-1-carboximidamide?
The IUPAC name of N'-(2-ethylhexyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxypiperidine-1-carboximidamide (CID 111515619) is N'-(2-ethylhexyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxypiperidine-1-carboximidamide.
What is the SMILES notation for N'-(2-ethylhexyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxypiperidine-1-carboximidamide?
The canonical SMILES for N'-(2-ethylhexyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxypiperidine-1-carboximidamide is CCCCC(CC)C/N=C(\NCCn1cnnc1CC)N1CCC(O)CC1.
What is the InChIKey of N'-(2-ethylhexyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxypiperidine-1-carboximidamide?
The InChIKey is VHRWLQCHJKZZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O/c1-4-7-8-17(5-2)15-22-20(25-12-9-18(27)10-13-25)21-11-14-26-16-23-24-19(26)6-3/h16-18,27H,4-15H2,1-3H3,(H,21,22).
What are the key properties of N'-(2-ethylhexyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxypiperidine-1-carboximidamide?
N'-(2-ethylhexyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxypiperidine-1-carboximidamide has a molecular weight of 378.57 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-ethylhexyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxypiperidine-1-carboximidamide is sourced from PubChem (CID 111515619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).